1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C17H21BrClN5O — CID 120865113

IUPAC1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2ccc(-n3nc(C)c(Br)c3C)cc2)n1.Cl
InChIInChI=1S/C17H20BrN5O.ClH/c1-10(19-4)9-15-20-17(24-22-15)13-5-7-14(8-6-13)23-12(3)16(18)11(2)21-23;/h5-8,10,19H,9H2,1-4H3;1H
InChIKeyRLNXKVJGUQYXKV-UHFFFAOYSA-N
MW426.75 g/mol
LogP3.87
Rot. Bonds5

About 1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120865113) has the molecular formula C17H21BrClN5O and a molecular weight of 426.75 g/mol. Its IUPAC name is 1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120865113
Molecular FormulaC17H21BrClN5O
Molecular Weight426.75 g/mol
Exact Mass425.06
IUPAC Name1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2ccc(-n3nc(C)c(Br)c3C)cc2)n1.Cl
InChIInChI=1S/C17H20BrN5O.ClH/c1-10(19-4)9-15-20-17(24-22-15)13-5-7-14(8-6-13)23-12(3)16(18)11(2)21-23;/h5-8,10,19H,9H2,1-4H3;1H
InChIKeyRLNXKVJGUQYXKV-UHFFFAOYSA-N
XLogP3.87
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.75
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120865113) is 1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(-c2ccc(-n3nc(C)c(Br)c3C)cc2)n1.Cl.
What is the InChIKey of 1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is RLNXKVJGUQYXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O.ClH/c1-10(19-4)9-15-20-17(24-22-15)13-5-7-14(8-6-13)23-12(3)16(18)11(2)21-23;/h5-8,10,19H,9H2,1-4H3;1H.
What are the key properties of 1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 426.75 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120865113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).